1,1-bis(methylsulfonyl)propane

C5H12O4S2 — CID 19348890

IUPAC1,1-bis(methylsulfonyl)propane
SMILESCCC(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C5H12O4S2/c1-4-5(10(2,6)7)11(3,8)9/h5H,4H2,1-3H3
InChIKeyBRRBKYKQHCNLTB-UHFFFAOYSA-N
MW200.28 g/mol
LogP-0.19
Rot. Bonds3

About 1,1-bis(methylsulfonyl)propane

1,1-bis(methylsulfonyl)propane (PubChem CID 19348890) has the molecular formula C5H12O4S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1,1-bis(methylsulfonyl)propane.

Molecular Properties

Compound Name1,1-bis(methylsulfonyl)propane
PubChem CID19348890
Molecular FormulaC5H12O4S2
Molecular Weight200.28 g/mol
Exact Mass200.02
IUPAC Name1,1-bis(methylsulfonyl)propane
SMILESCCC(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C5H12O4S2/c1-4-5(10(2,6)7)11(3,8)9/h5H,4H2,1-3H3
InChIKeyBRRBKYKQHCNLTB-UHFFFAOYSA-N
XLogP-0.19
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1-bis(methylsulfonyl)propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(methylsulfonyl)propane?
The IUPAC name of 1,1-bis(methylsulfonyl)propane (CID 19348890) is 1,1-bis(methylsulfonyl)propane.
What is the SMILES notation for 1,1-bis(methylsulfonyl)propane?
The canonical SMILES for 1,1-bis(methylsulfonyl)propane is CCC(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 1,1-bis(methylsulfonyl)propane?
The InChIKey is BRRBKYKQHCNLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S2/c1-4-5(10(2,6)7)11(3,8)9/h5H,4H2,1-3H3.
What are the key properties of 1,1-bis(methylsulfonyl)propane?
1,1-bis(methylsulfonyl)propane has a molecular weight of 200.28 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(methylsulfonyl)propane is sourced from PubChem (CID 19348890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).